ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate

C19H17NO4 — CID 11012733

IUPACethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C19H17NO4/c1-3-23-19(22)13-7-12(8-14(20)9-13)18-10-16(21)15-6-11(2)4-5-17(15)24-18/h4-10H,3,20H2,1-2H3
InChIKeyYCBYZKFGSIKCEJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.53
Rot. Bonds3

About ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate

ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate (PubChem CID 11012733) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
PubChem CID11012733
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate
SMILESCCOC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1
InChIInChI=1S/C19H17NO4/c1-3-23-19(22)13-7-12(8-14(20)9-13)18-10-16(21)15-6-11(2)4-5-17(15)24-18/h4-10H,3,20H2,1-2H3
InChIKeyYCBYZKFGSIKCEJ-UHFFFAOYSA-N
XLogP3.53
TPSA82.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The IUPAC name of ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate (CID 11012733) is ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The canonical SMILES for ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate is CCOC(=O)c1cc(N)cc(-c2cc(=O)c3cc(C)ccc3o2)c1.
What is the InChIKey of ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
The InChIKey is YCBYZKFGSIKCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-3-23-19(22)13-7-12(8-14(20)9-13)18-10-16(21)15-6-11(2)4-5-17(15)24-18/h4-10H,3,20H2,1-2H3.
What are the key properties of ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate?
ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(6-methyl-4-oxochromen-2-yl)benzoate is sourced from PubChem (CID 11012733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).